3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

C17H22FN5O — CID 126942382

IUPAC3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(c3ncncc3F)CC2)cn1
InChIInChI=1S/C17H22FN5O/c1-12(2)15-7-16(24)23(11-21-15)9-13-3-5-22(6-4-13)17-14(18)8-19-10-20-17/h7-8,10-13H,3-6,9H2,1-2H3
InChIKeyKWXRRKHVYHXOGQ-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.21
Rot. Bonds4

About 3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 126942382) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID126942382
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC Name3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(c3ncncc3F)CC2)cn1
InChIInChI=1S/C17H22FN5O/c1-12(2)15-7-16(24)23(11-21-15)9-13-3-5-22(6-4-13)17-14(18)8-19-10-20-17/h7-8,10-13H,3-6,9H2,1-2H3
InChIKeyKWXRRKHVYHXOGQ-UHFFFAOYSA-N
XLogP2.21
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 126942382) is 3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(c3ncncc3F)CC2)cn1.
What is the InChIKey of 3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is KWXRRKHVYHXOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-12(2)15-7-16(24)23(11-21-15)9-13-3-5-22(6-4-13)17-14(18)8-19-10-20-17/h7-8,10-13H,3-6,9H2,1-2H3.
What are the key properties of 3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 331.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 126942382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).